Information card for entry 2012723

Structure parameters

• Chemical name: 2-amino-4,6-bis(N-pyrrolidino)pyrimidine
• Formula: C12 H19 N5
• Calculated formula: C12 H19 N5
• SMILES: n1c(N)nc(N2CCCC2)cc1N1CCCC1
• Title of publication: Hydrogen bonding in 2-amino-4,6-dimethoxypyrimidine, 2-benzylamino-4,6-bis(benzyloxy)pyrimidine and 2-amino-4,6-bis(<i>N</i>-pyrrolidino)pyrimidine: chains of fused rings and a centrosymmetric dimer
• Authors of publication: Low, John N.; Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o289 - o294
• a: 12.5654 ± 0.0008 Å
• b: 13.2735 ± 0.0008 Å
• c: 14.2279 ± 0.0009 Å
• α: 90°
• β: 93.09 ± 0.002°
• γ: 90°
• Cell volume: 2369.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes